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IBS-ZINC06764658

 MMsINC code: MMs01972113
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(CCN1CCCCC1)c1nc(nc(C)c1C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4OS/c1-15-18(14-21)20(26-13-12-24-10-4-3-5-11-24)23-19(22-15)16-6-8-17(25-2)9-7-16/h6-9H,3-5,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.6728  SlogP: 3.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305318  Sterimol/B1: 3.0589  Sterimol/B2: 3.32749  Sterimol/B3: 3.7961
  Sterimol/B4: 11.5218  Sterimol/L: 15.5926 
 
 Surface and Volume Properties
  Accessible surface: 659.738  Positive charged surface: 452.985  Negative charged surface: 201.161  Volume: 365.25
  Hydrophobic surface: 533.884  Hydrophilic surface: 125.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01972114
IBS-ZINC06764658